Running Job 1 of 1 h2_3.40.inp qchem h2_3.40.inp_1435.0 /mnt/beegfs/tmpdir/qchem1435/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.40.inp_1435.0 /mnt/beegfs/tmpdir/qchem1435/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Fri Jan 22 16:17:13 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem1435// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 4 NElect 2 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-TDDFT $end $molecule 0 3 H 0 0 0 H 0 0 3.40 $end $rem JOBTYPE = sp METHOD = B3LYP BASIS = CC-PVQZ PURECART = 2222 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.7000000000 2 H 0.0000000000 0.0000000000 1.7000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.15564036 hartrees There are 2 alpha and 0 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is cc-pVQZ There are 20 shells and 70 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) H ( 1) H ( 2) 3.400000 A cutoff of 1.0D-12 yielded 195 shell pairs There are 2353 function pairs Smallest overlap matrix eigenvalue = 1.78E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000006 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 0.090382 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 LYP Using SG-1 standard quadrature grid A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.0832007133 6.94e-04 2 -0.9876376837 2.46e-03 3 -0.9867843112 2.54e-03 4 -1.0036087594 4.10e-04 5 -1.0042855765 2.53e-05 6 -1.0042882935 1.63e-07 7 -1.0042882936 6.28e-08 8 -1.0042882936 1.19e-09 9 -1.0042882936 3.21e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.10s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0042882936 Total energy in the final basis set = -1.0042882936 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 20 0.017727 0.001917 2 0 20 0.000222 0.000021 3 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.2643 Total energy for state 1: -0.73733093 au : 0.1226 S( 1) --> S( 2) amplitude = -0.4526 alpha S( 2) --> S( 1) amplitude = 0.8854 alpha Excited state 2: excitation energy (eV) = 7.4113 Total energy for state 2: -0.73192765 au : 1.8451 S( 1) --> S( 1) amplitude = 0.8065 alpha S( 2) --> S( 2) amplitude = -0.5806 alpha Excited state 3: excitation energy (eV) = 9.2184 Total energy for state 3: -0.66551879 au : 0.2371 S( 1) --> S( 1) amplitude = 0.5873 alpha S( 2) --> S( 2) amplitude = 0.8082 alpha Excited state 4: excitation energy (eV) = 9.3767 Total energy for state 4: -0.65970172 au : 0.1756 S( 1) --> S( 2) amplitude = 0.8858 alpha S( 2) --> S( 1) amplitude = 0.4599 alpha Excited state 5: excitation energy (eV) = 16.0136 Total energy for state 5: -0.41579790 au : 0.8897 S( 1) --> V( 2) amplitude = 0.5237 alpha S( 2) --> V( 1) amplitude = 0.8420 alpha Excited state 6: excitation energy (eV) = 16.0915 Total energy for state 6: -0.41293723 au : 1.0975 S( 1) --> V( 1) amplitude = 0.7088 alpha S( 2) --> V( 2) amplitude = 0.6933 alpha Excited state 7: excitation energy (eV) = 17.5025 Total energy for state 7: -0.36108346 au : 0.8300 S( 1) --> V( 1) amplitude = -0.6976 alpha S( 2) --> V( 2) amplitude = 0.7108 alpha Excited state 8: excitation energy (eV) = 17.5778 Total energy for state 8: -0.35831536 au : 0.8408 S( 1) --> V( 2) amplitude = 0.8419 alpha S( 2) --> V( 1) amplitude = -0.5284 alpha Excited state 9: excitation energy (eV) = 20.3990 Total energy for state 9: -0.25463859 au : 0.9960 S( 1) --> V( 8) amplitude = 0.1564 alpha S( 2) --> V( 3) amplitude = 0.9816 alpha Excited state 10: excitation energy (eV) = 20.6928 Total energy for state 10: -0.24384269 au : 0.9968 S( 1) --> V( 3) amplitude = 0.9784 alpha S( 2) --> V( 8) amplitude = 0.1840 alpha Excited state 11: excitation energy (eV) = 21.0752 Total energy for state 11: -0.22978990 au : 1.0000 S( 1) --> V( 6) amplitude = -0.5338 alpha S( 2) --> V( 4) amplitude = 0.8455 alpha Excited state 12: excitation energy (eV) = 21.0752 Total energy for state 12: -0.22978990 au : 1.0000 S( 1) --> V( 7) amplitude = -0.5338 alpha S( 2) --> V( 5) amplitude = 0.8455 alpha Excited state 13: excitation energy (eV) = 21.1570 Total energy for state 13: -0.22678326 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7254 alpha S( 2) --> V( 6) amplitude = -0.6881 alpha Excited state 14: excitation energy (eV) = 21.1570 Total energy for state 14: -0.22678326 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7254 alpha S( 2) --> V( 7) amplitude = -0.6881 alpha Excited state 15: excitation energy (eV) = 22.7080 Total energy for state 15: -0.16978392 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6882 alpha S( 2) --> V( 6) amplitude = 0.7255 alpha Excited state 16: excitation energy (eV) = 22.7080 Total energy for state 16: -0.16978392 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6882 alpha S( 2) --> V( 7) amplitude = 0.7255 alpha Excited state 17: excitation energy (eV) = 22.7908 Total energy for state 17: -0.16674282 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8455 alpha S( 2) --> V( 4) amplitude = 0.5339 alpha Excited state 18: excitation energy (eV) = 22.7908 Total energy for state 18: -0.16674282 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8455 alpha S( 2) --> V( 5) amplitude = 0.5339 alpha Excited state 19: excitation energy (eV) = 24.3186 Total energy for state 19: -0.11059505 au : 0.9989 S( 1) --> V( 3) amplitude = -0.1863 alpha S( 2) --> V( 8) amplitude = 0.9816 alpha Excited state 20: excitation energy (eV) = 24.6216 Total energy for state 20: -0.09946043 au : 0.9972 S( 1) --> V( 8) amplitude = 0.9865 alpha S( 2) --> V( 3) amplitude = -0.1591 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.62s System time 0.00s Wall time 0.81s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3278 -0.3160 -- Virtual -- 0.1496 0.1825 0.3119 0.3443 0.3443 0.3573 0.3573 0.4319 0.9641 0.9655 1.5541 1.6117 1.6117 1.6344 1.6344 1.7289 1.8455 1.8456 1.8459 1.8459 1.8459 1.8459 1.8465 1.8465 1.8472 1.8688 2.7645 2.8003 4.0997 4.1476 4.1476 4.1709 4.1709 4.2818 5.7441 5.7443 5.7452 5.7452 5.7452 5.7452 5.7453 5.7453 5.7453 5.7453 5.7454 5.7454 5.7454 5.7454 7.7385 7.7386 7.7389 7.7389 7.7390 7.7390 7.7390 7.7392 7.7392 7.7436 9.1318 9.1544 9.2768 9.2996 9.2996 9.3113 9.3113 9.3656 21.8731 22.2205 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 H 0.000000 1.000000 2 H 0.000000 1.000000 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0000 Y -0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -2.8023 XY -0.0000 YY -2.8023 XZ -0.0000 YZ -0.0000 ZZ -2.8405 Octopole Moments (Debye-Ang^2) XXX -0.0000 XXY -0.0000 XYY -0.0000 YYY -0.0000 XXZ -0.0000 XYZ -0.0000 YYZ -0.0000 XZZ -0.0000 YZZ -0.0000 ZZZ -0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -3.7375 XXXY -0.0000 XXYY -1.2458 XYYY -0.0000 YYYY -3.7375 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -9.3668 XYZZ -0.0000 YYZZ -9.3668 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -52.6207 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:17:152021FriJan2216:17:152021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.4\\\@ Total job time: 2.22s(wall), 1.82s(cpu) Fri Jan 22 16:17:15 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************